V04

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	doub	1.40Å	1.39Å	Aromatic
C1	C14	sing	1.47Å	1.50Å
C1	C4	sing	1.40Å	1.40Å	Aromatic
C13	F1	sing	1.35Å	1.34Å
C11	I1	sing	2.10Å	2.09Å
N1	C6	sing	1.37Å	1.36Å	Aromatic
N1	N2	sing	1.40Å	1.41Å	Aromatic
C14	O1	doub	1.22Å	1.22Å
C3	C2	sing	1.36Å	1.38Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
N2	C7	doub	1.30Å	1.35Å	Aromatic
N4	O2	sing	1.42Å	1.36Å
O2	C15	sing	1.43Å	1.43Å
C3	C6	doub	1.40Å	1.39Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	N3	sing	1.38Å	1.37Å
N3	C8	sing	1.40Å	1.37Å
N3	HN3	sing	0.97Å	1.00Å
C16	O3	sing	1.43Å	1.43Å
O3	HO3	sing	0.97Å	0.95Å
C5	C4	doub	1.41Å	1.41Å	Aromatic
N4	C14	sing	1.35Å	1.33Å
N4	HN4	sing	0.97Å	1.00Å
C6	C5	sing	1.41Å	1.39Å	Aromatic
C5	C7	sing	1.41Å	1.43Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C9	C8	doub	1.39Å	1.40Å	Aromatic
C8	C13	sing	1.39Å	1.39Å	Aromatic
C9	C10	sing	1.38Å	1.39Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C10	C11	doub	1.38Å	1.39Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C11	C12	sing	1.38Å	1.38Å	Aromatic
C13	C12	doub	1.38Å	1.39Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C15	C16	sing	1.53Å	1.53Å
C15	H15	sing	1.09Å	1.10Å
C15	H15A	sing	1.09Å	1.10Å
C16	H16	sing	1.09Å	1.10Å
C16	H16A	sing	1.09Å	1.10Å
N1	HN1	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C14	115.8°	120.0°
C2	C1	C4	120.7°	120.0°
C1	C2	C3	120.4°	120.7°
C1	C2	H2	119.8°	119.7°
C14	C1	C4	123.5°	120.0°
C1	C14	O1	121.3°	120.0°
C1	C14	N4	116.9°	120.0°
C1	C4	N3	118.5°	120.4°
C1	C4	C5	118.5°	119.3°
F1	C13	C8	120.3°	120.1°
F1	C13	C12	118.5°	120.1°
I1	C11	C10	121.9°	119.9°
I1	C11	C12	118.3°	119.9°
C6	N1	N2	109.6°	108.2°
N1	C6	C3	131.4°	133.5°
N1	C6	C5	107.5°	106.6°
C6	N1	HN1	125.2°	125.9°
N1	N2	C7	107.6°	109.7°
N2	N1	HN1	125.2°	125.9°
O1	C14	N4	121.7°	120.0°
C3	C2	H2	119.8°	119.6°
C2	C3	C6	119.5°	120.4°
C2	C3	H3	120.3°	119.8°
N2	C7	C5	108.0°	108.6°
N2	C7	H7	126.0°	125.7°
N4	O2	C15	118.7°	114.0°
O2	N4	C14	121.1°	120.0°
O2	N4	HN4	119.4°	120.0°
O2	C15	C16	110.1°	109.5°
O2	C15	H15	109.3°	109.5°
O2	C15	H15A	109.3°	109.4°
C6	C3	H3	120.3°	119.8°
C3	C6	C5	121.1°	120.0°
C4	N3	C8	132.6°	120.0°
C4	N3	HN3	113.7°	120.0°
N3	C4	C5	123.0°	120.4°
C8	N3	HN3	113.7°	120.0°
N3	C8	C9	125.3°	120.1°
N3	C8	C13	116.5°	120.1°
C16	O3	HO3	109.5°	114.0°
O3	C16	C15	109.3°	109.4°
O3	C16	H16	109.5°	109.5°
O3	C16	H16A	109.5°	109.5°
C4	C5	C6	119.8°	119.6°
C4	C5	C7	132.8°	133.5°
C14	N4	HN4	119.4°	120.0°
C6	C5	C7	107.3°	106.9°
C5	C7	H7	126.0°	125.7°
C9	C8	C13	118.3°	119.9°
C8	C9	C10	120.7°	120.0°
C8	C9	H9	119.7°	120.0°
C8	C13	C12	121.2°	119.9°
C10	C9	H9	119.7°	120.0°
C9	C10	C11	120.0°	120.1°
C9	C10	H10	120.0°	120.0°
C11	C10	H10	120.0°	119.9°
C10	C11	C12	119.8°	120.2°
C11	C12	C13	120.1°	120.0°
C11	C12	H12	119.9°	120.0°
C13	C12	H12	120.0°	120.0°
C16	C15	H15	109.3°	109.5°
C16	C15	H15A	109.3°	109.4°
C15	C16	H16	109.5°	109.5°
C15	C16	H16A	109.5°	109.5°
H15	C15	H15A	109.5°	109.5°
H16	C16	H16A	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C14	C4	180.0°	179.8°
C2	C1	C14	O1	152.2°	174.6°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C6	0.2°	0.0°
C1	C2	C3	H3	179.8°	180.0°
C2	C1	C4	N3	178.8°	179.8°
C2	C1	C4	C5	1.5°	0.3°
C2	C1	C14	N4	26.0°	5.4°
C1	C14	O1	N4	178.1°	180.0°
C14	C1	C2	C3	179.5°	180.0°
C14	C1	C2	H2	0.5°	0.0°
C1	C14	N4	O2	178.8°	180.0°
C14	C1	C4	N3	1.2°	0.0°
C14	C1	C4	C5	178.4°	180.0°
C1	C14	N4	HN4	1.2°	0.1°
C4	C1	C14	O1	27.8°	5.7°
C4	C1	C2	C3	0.4°	0.2°
C4	C1	C2	H2	179.6°	179.7°
C1	C4	N3	C5	177.1°	180.0°
C1	C4	N3	C8	130.1°	84.7°
C1	C4	N3	HN3	49.9°	95.4°
C4	C1	C14	N4	154.0°	174.3°
C1	C4	C5	C6	2.0°	0.0°
C1	C4	C5	C7	179.9°	180.0°
F1	C13	C8	N3	0.6°	0.0°
F1	C13	C8	C9	179.9°	179.8°
F1	C13	C8	C12	179.9°	179.7°
F1	C13	C12	C11	179.9°	179.7°
F1	C13	C12	H12	0.1°	0.0°
I1	C11	C10	C9	179.6°	180.0°
I1	C11	C10	C12	179.7°	179.9°
I1	C11	C10	H10	0.4°	0.0°
I1	C11	C12	C13	179.7°	179.7°
I1	C11	C12	H12	0.3°	0.0°
C6	N1	N2	HN1	180.0°	179.5°
N1	C6	C3	C2	179.7°	180.0°
C6	N1	N2	C7	0.5°	0.2°
N1	C6	C3	C5	179.5°	179.7°
N1	C6	C3	H3	0.3°	0.0°
N1	C6	C5	C4	179.0°	179.9°
N1	C6	C5	C7	0.6°	0.1°
N2	N1	C6	C3	179.6°	179.6°
N2	N1	C6	C5	0.1°	0.1°
N1	N2	C7	C5	0.8°	0.1°
N1	N2	C7	H7	179.2°	180.0°
O1	C14	N4	O2	0.6°	0.0°
O1	C14	N4	HN4	179.4°	180.0°
C2	C3	C6	H3	180.0°	180.0°
C2	C3	C6	C5	0.3°	0.3°
H2	C2	C3	C6	179.8°	180.0°
H2	C2	C3	H3	0.2°	0.0°
N2	C7	C5	C4	179.0°	180.0°
N2	C7	C5	C6	0.9°	0.0°
N2	C7	C5	H7	180.0°	179.9°
C7	N2	N1	HN1	179.5°	179.7°
O2	N4	C14	HN4	180.0°	180.0°
N4	O2	C15	C16	105.8°	180.0°
N4	O2	C15	H15	134.1°	60.0°
N4	O2	C15	H15A	14.3°	60.0°
O2	C15	C16	O3	150.1°	65.0°
C15	O2	N4	C14	106.7°	180.0°
C15	O2	N4	HN4	73.3°	0.0°
O2	C15	C16	H15	120.1°	120.0°
O2	C15	C16	H15A	120.1°	119.9°
O2	C15	H15	H15A	119.7°	120.0°
O2	C15	C16	H16	30.1°	55.0°
O2	C15	C16	H16A	89.9°	175.0°
C3	C6	C5	C4	1.4°	0.3°
C3	C6	C5	C7	179.8°	179.7°
C3	C6	N1	HN1	0.4°	0.1°
H3	C3	C6	C5	179.7°	179.7°
C4	N3	C8	HN3	180.0°	179.9°
N3	C4	C5	C6	179.1°	180.0°
N3	C4	C5	C7	3.0°	0.0°
C4	N3	C8	C9	8.4°	5.9°
C4	N3	C8	C13	172.4°	174.4°
C8	N3	C4	C5	52.8°	95.4°
N3	C8	C9	C13	179.3°	179.7°
N3	C8	C9	C10	179.2°	180.0°
N3	C8	C9	H9	0.8°	0.1°
N3	C8	C13	C12	179.3°	179.7°
HN3	N3	C4	C5	127.2°	84.6°
HN3	N3	C8	C9	171.6°	174.2°
HN3	N3	C8	C13	7.6°	5.5°
O3	C16	C15	H16	120.0°	120.0°
O3	C16	C15	H16A	120.0°	120.0°
O3	C16	C15	H15	30.1°	55.0°
O3	C16	C15	H15A	89.8°	175.0°
O3	C16	H16	H16A	120.1°	120.0°
HO3	O3	C16	C15	180.0°	180.0°
HO3	O3	C16	H16	60.0°	60.1°
HO3	O3	C16	H16A	60.0°	60.0°
C4	C5	C6	C7	178.4°	180.0°
C4	C5	C7	H7	1.0°	0.1°
C6	C5	C7	H7	179.1°	179.9°
C5	C6	N1	HN1	179.9°	179.6°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C11	0.1°	0.0°
C8	C9	C10	H10	179.9°	180.0°
C9	C8	C13	C12	0.0°	0.5°
C13	C8	C9	C10	0.1°	0.3°
C13	C8	C9	H9	179.9°	179.8°
C8	C13	C12	C11	0.0°	0.6°
C8	C13	C12	H12	180.0°	179.7°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	0.1°	0.1°
H9	C9	C10	C11	179.9°	180.0°
H9	C9	C10	H10	0.1°	0.0°
C10	C11	C12	C13	0.1°	0.3°
C10	C11	C12	H12	179.9°	179.9°
H10	C10	C11	C12	179.9°	180.0°
C11	C12	C13	H12	180.0°	179.7°
C16	C15	H15	H15A	119.7°	120.0°
C15	C16	H16	H16A	120.1°	120.0°
H15	C15	C16	H16	89.9°	175.0°
H15	C15	C16	H16A	150.0°	64.9°
H15A	C15	C16	H16	150.2°	65.0°
H15A	C15	C16	H16A	30.2°	55.1°

Definition date:	2012-01-11
Last modified:	2012-05-04
Release status:	REL
Processing site:	RCSB
Derived from:	3V04